N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide

C11H13F2N3O4 — CID 114383455

IUPACN-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(F)(F)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F2N3O4/c1-20-9-3-2-7(4-8(9)16(18)19)10(17)15-6-11(12,13)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)
InChIKeyFKHLHIRSFUZFHX-UHFFFAOYSA-N
MW289.24 g/mol
LogP0.93
Rot. Bonds6

About N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide

N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide (PubChem CID 114383455) has the molecular formula C11H13F2N3O4 and a molecular weight of 289.24 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
PubChem CID114383455
Molecular FormulaC11H13F2N3O4
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC NameN-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(F)(F)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F2N3O4/c1-20-9-3-2-7(4-8(9)16(18)19)10(17)15-6-11(12,13)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)
InChIKeyFKHLHIRSFUZFHX-UHFFFAOYSA-N
XLogP0.93
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,2-difluoropropyl)-3-hydroxy-4-methoxybenzamide
CID 114383634
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-(3-amino-2,2-difluoropropyl)-3,4,5-trimethoxybenzamide
CID 114383408
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide (CID 114383455) is N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(F)(F)CN)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is FKHLHIRSFUZFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O4/c1-20-9-3-2-7(4-8(9)16(18)19)10(17)15-6-11(12,13)5-14/h2-4H,5-6,14H2,1H3,(H,15,17).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide?
N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 289.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 114383455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).